Pinensin B (CHEBI:219283)

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CHEBI:219283 - Pinensin B

ChEBI ID	CHEBI:219283
ChEBI Name	Pinensin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C90H132N26O27S2
Net Charge	0
Average Mass	2074.335
Monoisotopic Mass	2072.91966
SMILES	C/C=C1\NC(=O)/C(=C/C)NC(=O)[C@@H]2CS[C@@H](C)[C@@H](NC(=O)[C@H](Cc3cncn3)NC(=O)/C(=C/C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)Cc3cncn3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc3cncn3)C(=O)N[C@@H](CC(C)C)C(=O)N2)[C@@H](C)SC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChI	InChI=1S/C90H132N26O27S2/c1-15-42(10)68-85(137)110-61(90(142)143)36-145-45(13)70-87(139)108-59(30-66(122)123)80(132)107-58(29-65(120)121)79(131)104-54(22-23-64(118)119)73(125)95-34-63(117)100-56(27-48-32-93-38-97-48)78(130)105-55(25-40(6)7)77(129)109-60(82(134)102-51(17-3)74(126)101-53(19-5)76(128)112-69(43(11)16-2)86(138)113-68)35-144-46(14)71(88(140)111-67(41(8)9)84(136)99-44(12)72(124)114-70)115-81(133)57(28-49-33-94-39-98-49)106-75(127)52(18-4)103-83(135)62-21-20-24-116(62)89(141)50(91)26-47-31-92-37-96-47/h17-19,31-33,37-46,50,54-62,67-71H,15-16,20-30,34-36,91H2,1-14H3,(H,92,96)(H,93,97)(H,94,98)(H,95,125)(H,99,136)(H,100,117)(H,101,126)(H,102,134)(H,103,135)(H,104,131)(H,105,130)(H,106,127)(H,107,132)(H,108,139)(H,109,129)(H,110,137)(H,111,140)(H,112,128)(H,113,138)(H,114,124)(H,115,133)(H,118,119)(H,120,121)(H,122,123)(H,142,143)/b51-17-,52-18-,53-19-/t42-,43-,44-,45+,46-,50-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-,70-,71+/m0/s1
InChIKey	ZZKXLMIYEUNQFX-JJYMQDPISA-N

Species of Metabolite	Component	Source	Comments
Chitinophaga pinensis (ncbitaxon:79329)	-	PubMed (26211520)

Roles Classification

Chemical Role:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Pinensin B (CHEBI:219283) is a peptide (CHEBI:16670)

IUPAC Name
(1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-44-[[(2S)-2-[[(Z)-2-[[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxybut-2-enylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-29,32-bis[(2S)-butan-2-yl]-13-(2-carboxyethyl)-16,19-bis(carboxymethyl)-35,38-di(ethylidene)-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecahydroxy-7-(1H-imidazol-5-ylmethyl)-23,43,50-trimethyl-4-(2-methylpropyl)-47-propan-2-yl-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49,52-pentadecazabicyclo[20.18.12]dopentaconta-2,5,8,11,14,17,20,27,30,33,36,39,45,48,51-pentadecaene-26-carboxylic acid

IUPAC Name

(1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-44-[[(2S)-2-[[(Z)-2-[[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxybut-2-enylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-29,32-bis[(2S)-butan-2-yl]-13-(2-carboxyethyl)-16,19-bis(carboxymethyl)-35,38-di(ethylidene)-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecahydroxy-7-(1H-imidazol-5-ylmethyl)-23,43,50-trimethyl-4-(2-methylpropyl)-47-propan-2-yl-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49,52-pentadecazabicyclo[20.18.12]dopentaconta-2,5,8,11,14,17,20,27,30,33,36,39,45,48,51-pentadecaene-26-carboxylic acid

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